About 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid
2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid (PubChem CID 59082681) has the molecular formula C17H29N7O8
and a molecular weight of 459.46 g/mol. Its IUPAC name is 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid |
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| PubChem CID | 59082681 |
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| Molecular Formula | C17H29N7O8 |
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| Molecular Weight | 459.46 g/mol |
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| Exact Mass | 459.21 |
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| IUPAC Name | 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid |
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| SMILES | CNCC(=O)N(CC(=O)O)CC(=O)NCC(=O)N(CNC(=O)CN)CC(=O)NCC(C)=O |
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| InChI | InChI=1S/C17H29N7O8/c1-11(25)4-20-14(28)8-24(10-22-12(26)3-18)16(30)6-21-13(27)7-23(9-17(31)32)15(29)5-19-2/h19H,3-10,18H2,1-2H3,(H,20,28)(H,21,27)(H,22,26)(H,31,32) |
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| InChIKey | CTLHSGGZGNWMGS-UHFFFAOYSA-N |
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| XLogP | -5.20 |
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| TPSA | 220.34 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 459.46 |
| LogP ≤ 5 | -5.20 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Analyze 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid (CID 59082681) is 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid is CNCC(=O)N(CC(=O)O)CC(=O)NCC(=O)N(CNC(=O)CN)CC(=O)NCC(C)=O.
What is the InChIKey of 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid?
The InChIKey is CTLHSGGZGNWMGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7O8/c1-11(25)4-20-14(28)8-24(10-22-12(26)3-18)16(30)6-21-13(27)7-23(9-17(31)32)15(29)5-19-2/h19H,3-10,18H2,1-2H3,(H,20,28)(H,21,27)(H,22,26)(H,31,32).
What are the key properties of 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid?
2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid has a molecular weight of 459.46 g/mol, XLogP of -5.20, 15 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[[(2-aminoacetyl)amino]methyl-[2-oxo-2-(2-oxopropylamino)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-[2-(methylamino)acetyl]amino]acetic acid is sourced from PubChem (CID 59082681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).